6HLP
 
 | | Crystal structure of the Neurokinin 1 receptor in complex with the small molecule antagonist Netupitant | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide, CITRIC ACID, ... | | Authors: | Schoppe, J, Ehrenmann, J, Klenk, C, Rucktooa, P, Schutz, M, Dore, A.S, Pluckthun, A. | | Deposit date: | 2018-09-11 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of the human neurokinin 1 receptor in complex with clinically used antagonists.
Nat Commun, 10, 2019
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6HHW
 | | Structure of T. thermophilus AspRS in Complex with 5'-O-(N-(L-aspartyl)-sulfamoyl)uridine | | Descriptor: | 5'-O-(N-(L-aspartyl)-sulfamoyl)uridine, Aspartate--tRNA(Asp) ligase | | Authors: | De Graef, S, Pang, L, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2018-08-29 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases.
Acs Chem.Biol., 15, 2020
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5U96
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7M0U
 | | Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Binimetinib | | Descriptor: | 5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | Authors: | Li, K, Gonzalez Del-Pino, G, Ha, B.H, Park, E, Eck, M.J. | | Deposit date: | 2021-03-11 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Allosteric MEK inhibitors act on BRAF/MEK complexes to block MEK activation.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6CW3
 | | Crystal structure of a yeast SAGA transcriptional coactivator Ada2/Gcn5 HAT subcomplex, crystal form 2 | | Descriptor: | Histone acetyltransferase GCN5, Transcriptional adapter 2, ZINC ION, ... | | Authors: | Sun, J, Paduch, M, Kim, S.A, Kramer, R.M, Barrios, A.F, Lu, V, Luke, J, Usatyuk, S, Kossiakoff, A.A, Tan, S. | | Deposit date: | 2018-03-29 | | Release date: | 2018-09-19 | | Last modified: | 2020-03-04 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structural basis for activation of SAGA histone acetyltransferase Gcn5 by partner subunit Ada2.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6HMU
 | | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C45 mutant bound to disulfide fragment PPI stabilizer 6 | | Descriptor: | 14-3-3 protein sigma, 2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)propanamide, Estrogen receptor, ... | | Authors: | Sijbesma, E, Hallenbeck, K.K, Leysen, S, Arkin, M.R, Ottmann, C. | | Deposit date: | 2018-09-12 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Site-Directed Fragment-Based Screening for the Discovery of Protein-Protein Interaction Stabilizers.
J. Am. Chem. Soc., 141, 2019
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7M0T
 | | Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Selumetinib | | Descriptor: | 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | Authors: | Li, K, Gonzalez Del-Pino, G, Ha, B.H, Park, E, Eck, M.J. | | Deposit date: | 2021-03-11 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Allosteric MEK inhibitors act on BRAF/MEK complexes to block MEK activation.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6CZ3
 | | Structure of the PTK6 kinase domain bound to a type I inhibitor (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone | | Descriptor: | (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone, ACETATE ION, POTASSIUM ION, ... | | Authors: | Gajiwala, K.S, Johnson, E, Cronin, C.N. | | Deposit date: | 2018-04-07 | | Release date: | 2018-06-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Small molecule inhibitors reveal PTK6 kinase is not an oncogenic driver in breast cancers.
PLoS ONE, 13, 2018
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7LW3
 | | Structure of SARS-CoV-2 nsp16/nsp10 complex in presence of Cap-1 analog (m7GpppAmU) and SAH | | Descriptor: | 1,2-ETHANEDIOL, 2'-O-methyltransferase, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Gupta, Y.K, Viswanathan, T, Misra, A, Qi, S. | | Deposit date: | 2021-02-27 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A metal ion orients SARS-CoV-2 mRNA to ensure accurate 2'-O methylation of its first nucleotide.
Nat Commun, 12, 2021
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6HK9
 | | Crystal structure of TEX12 F102A F109E V116A | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Dunce, J.M, Salmon, L.J, Davies, O.R. | | Deposit date: | 2018-09-06 | | Release date: | 2019-09-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.454 Å) | | Cite: | Synaptonemal complex central element extension through hierarchical assembly of SYCE2-TEX12 into alpha-fibres
To Be Published
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7LDJ
 | | SARS-CoV-2 receptor binding domain in complex with WNb-2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody 2, ... | | Authors: | Pymm, P, Dietrich, M.H, Tan, L.L, Adair, A, Tham, W.H. | | Deposit date: | 2021-01-13 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | SARS-CoV-2 receptor binding domain in complex with WNb-2
Proc.Natl.Acad.Sci.USA, 2021
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5UAT
 | | Structure of human PYCR-1 complexed with NADPH | | Descriptor: | DI(HYDROXYETHYL)ETHER, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pyrroline-5-carboxylate reductase 1, ... | | Authors: | Tanner, J.J. | | Deposit date: | 2016-12-20 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Resolving the cofactor-binding site in the proline biosynthetic enzyme human pyrroline-5-carboxylate reductase 1.
J. Biol. Chem., 292, 2017
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6HKF
 | | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 4 | | Descriptor: | (1~{S})-2,2-diphenyl-1-(2-sulfanylethylamino)propan-1-ol, 14-3-3 protein sigma, Estrogen receptor, ... | | Authors: | Sijbesma, E, Hallenbeck, K.K, Leysen, S, Arkin, M.R, Ottmann, C. | | Deposit date: | 2018-09-06 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Site-Directed Fragment-Based Screening for the Discovery of Protein-Protein Interaction Stabilizers.
J. Am. Chem. Soc., 141, 2019
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6HKI
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5UBB
 | | Crystal structure of human alpha N-terminal protein methyltransferase 1B | | Descriptor: | Alpha N-terminal protein methyltransferase 1B, S-ADENOSYLMETHIONINE, UNKNOWN ATOM OR ION | | Authors: | Dong, C, Zhu, L, Tempel, W, Dong, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-12-20 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | An asparagine/glycine switch governs product specificity of human N-terminal methyltransferase NTMT2.
Commun Biol, 1, 2018
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7LW4
 | | Structure of SARS-CoV-2 nsp16/nsp10 complex in presence of S-adenosyl-L-homocysteine (SAH) | | Descriptor: | 1,2-ETHANEDIOL, 2'-O-methyltransferase, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Gupta, Y.K, Viswanathan, T, Misra, A, Qi, S. | | Deposit date: | 2021-02-27 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A metal ion orients SARS-CoV-2 mRNA to ensure accurate 2'-O methylation of its first nucleotide.
Nat Commun, 12, 2021
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5UBI
 | | Catalytic core domain of Adenosine triphosphate phosphoribosyltransferase from Campylobacter jejuni with bound PRPP | | Descriptor: | 1,2-ETHANEDIOL, 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, ACETATE ION, ... | | Authors: | Mittelstaedt, G, Jiao, W, Livingstone, E.K, Parker, E.J. | | Deposit date: | 2016-12-20 | | Release date: | 2017-12-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | A dimeric catalytic core relates the short and long forms of ATP-phosphoribosyltransferase.
Biochem. J., 475, 2018
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6D1T
 | | Complex of MBD1-MBD and methylated DNA | | Descriptor: | DNA (5'-D(*GP*CP*CP*AP*AP*(5CM)P*GP*TP*TP*GP*GP*C)-3'), Methyl-CpG-binding domain protein 1, UNKNOWN ATOM OR ION | | Authors: | Liu, K, Xu, C, Tempel, W, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-04-12 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Complex of MBD1-MBD and methylated DNA
to be published
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6HPY
 | | Crystal structure of ENL (MLLT1) in complex with compound 12 | | Descriptor: | 1,2-ETHANEDIOL, 3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid, Protein ENL, ... | | Authors: | Heidenreich, D, Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-09-22 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL).
J.Med.Chem., 61, 2018
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6HQ6
 | | Bacterial beta-1,3-oligosaccharide phosphorylase from GH149 | | Descriptor: | 1,2-ETHANEDIOL, BICINE, Bacterial beta-1,3-oligosaccharide phosphorylase, ... | | Authors: | Kuhaudomlarp, S, Stevenson, C.E.M, Lawson, D.M, Field, R.A. | | Deposit date: | 2018-09-24 | | Release date: | 2019-06-12 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The structure of a GH149 beta-(1 → 3) glucan phosphorylase reveals a new surface oligosaccharide binding site and additional domains that are absent in the disaccharide-specific GH94 glucose-beta-(1 → 3)-glucose (laminaribiose) phosphorylase.
Proteins, 87, 2019
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6HR6
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6D2I
 | | JAK2 Pseudokinase V617F in complex with AT9283 | | Descriptor: | 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, Tyrosine-protein kinase | | Authors: | Li, Q, Li, K, Eck, M.J. | | Deposit date: | 2018-04-13 | | Release date: | 2019-03-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.192 Å) | | Cite: | Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019
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5UBH
 | | Catalytic core domain of Adenosine triphosphate phosphoribosyltransferase from Campylobacter jejuni with bound ATP | | Descriptor: | ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ATP phosphoribosyltransferase, ... | | Authors: | Mittelstaedt, G, Jiao, W, Livingstone, E.K, Parker, E.J. | | Deposit date: | 2016-12-20 | | Release date: | 2017-12-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A dimeric catalytic core relates the short and long forms of ATP-phosphoribosyltransferase.
Biochem. J., 475, 2018
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7LNR
 | | Structure of the avibactam-CDD-1 120 minute complex in imidazole and MPD | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, Beta-lactamase, ... | | Authors: | Smith, C.A, Vakulenko, S.B, Stewart, N.K. | | Deposit date: | 2021-02-08 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | In Crystallo Time-Resolved Interaction of the Clostridioides difficile CDD-1 enzyme with Avibactam Provides New Insights into the Catalytic Mechanism of Class D beta-lactamases.
Acs Infect Dis., 7, 2021
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5TOO
 | | Crystal structure of alkaline phosphatase PafA T79S, N100A, K162A, R164A mutant | | Descriptor: | Alkaline phosphatase PafA, CHLORIDE ION, ZINC ION | | Authors: | Lyubimov, A.Y, Sunden, F, AlSadhan, I, Herschlag, D. | | Deposit date: | 2016-10-18 | | Release date: | 2017-11-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.031 Å) | | Cite: | Differential catalytic promiscuity of the alkaline phosphatase superfamily bimetallo core reveals mechanistic features underlying enzyme evolution.
J. Biol. Chem., 292, 2017
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